COHESIVE ENERGY OF ZnO DOPED WITH TRANSITION METAL IONS UNDER PRESSURE.

In the present paper, we have investigated the cohesive energy of ZnO with transition metal ions (ZnO:TM, TM= Mn, Co and Ni) at ambient pressure and at phase transition pressure. Here we have used three-body potential model (TBPM) to study ZnO:TM find that the cohesive energy at doping concentrations in zinc blende and rock salt (B3+B1) structures and cohesive energy increases of ZnO:TM with increases doping concentrations of transition metal. When pressure raised from an ambient condition, ZnO:TM transforms from B3+B1 to B1 structure at phase transition pressure. Phase transition pressure and cohesive energy of ZnO:TM always decreases with increases doping concentration of transition metal (Mn, Co, or Ni), but the phase transition path is not affected by doping and accelerates the phase transition pressure.